3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid

C25H34O7 — CID 91094871

IUPAC3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid
SMILESCOC(=O)[C@@H]1C=C2CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]2(O)CCC(=O)O)[C@]13C
InChIInChI=1S/C25H34O7/c1-21-8-5-15(26)11-14(21)12-16(20(29)31-4)23(3)17-6-9-24(30,10-7-19(27)28)22(17,2)13-18-25(21,23)32-18/h12,16-18,30H,5-11,13H2,1-4H3,(H,27,28)/t16-,17+,18+,21-,22-,23-,24+,25-/m0/s1
InChIKeyYZDUQOWLRHRPDG-VTYYJGEBSA-N
MW446.54 g/mol
LogP3.03
Rot. Bonds4

About 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid

3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid (PubChem CID 91094871) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid
PubChem CID91094871
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid
SMILESCOC(=O)[C@@H]1C=C2CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]2(O)CCC(=O)O)[C@]13C
InChIInChI=1S/C25H34O7/c1-21-8-5-15(26)11-14(21)12-16(20(29)31-4)23(3)17-6-9-24(30,10-7-19(27)28)22(17,2)13-18-25(21,23)32-18/h12,16-18,30H,5-11,13H2,1-4H3,(H,27,28)/t16-,17+,18+,21-,22-,23-,24+,25-/m0/s1
InChIKeyYZDUQOWLRHRPDG-VTYYJGEBSA-N
XLogP3.03
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid?
The IUPAC name of 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid (CID 91094871) is 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid is COC(=O)[C@@H]1C=C2CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]2(O)CCC(=O)O)[C@]13C.
What is the InChIKey of 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid?
The InChIKey is YZDUQOWLRHRPDG-VTYYJGEBSA-N. The full InChI is InChI=1S/C25H34O7/c1-21-8-5-15(26)11-14(21)12-16(20(29)31-4)23(3)17-6-9-24(30,10-7-19(27)28)22(17,2)13-18-25(21,23)32-18/h12,16-18,30H,5-11,13H2,1-4H3,(H,27,28)/t16-,17+,18+,21-,22-,23-,24+,25-/m0/s1.
What are the key properties of 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid?
3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid has a molecular weight of 446.54 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid is sourced from PubChem (CID 91094871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).